3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 445919
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: n1c(c[nH]c1C)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23F2N3/c1-13-21-10-17(22-13)12-23-8-2-3-14(11-23)4-5-15-6-7-16(19)9-18(15)20/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H,21,22)
• InChIKey: CVWDHFNUGNRUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.442614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0710511
• LogD (pH = 7.4): 2.7162716
• Log P: 3.5243933
• 摩尔折射率: 87.8174 cm^3
• 极化性: 33.27535 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5